(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C44H34N6O6S — CID 6729310

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C44H34N6O6S/c45-42(55)46-23-9-10-25-17-22-31-30(24-25)44(41(54)47-31)34(39(52)49-43-48-32-15-7-8-16-33(32)57-43)36-40(53)56-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)50(36)38(44)28-18-20-29(51)21-19-28/h1-8,11-22,24,34-38,51H,23H2,(H,47,54)(H3,45,46,55)(H,48,49,52)/t34-,35-,36-,37+,38+,44-/m1/s1
InChIKeyAIOFEHDQEVQEAT-ZYZITPBBSA-N
MW774.86 g/mol
LogP5.93
Rot. Bonds6

About (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729310) has the molecular formula C44H34N6O6S and a molecular weight of 774.86 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

Compound Name(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
PubChem CID6729310
Molecular FormulaC44H34N6O6S
Molecular Weight774.86 g/mol
Exact Mass774.23
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESNC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C44H34N6O6S/c45-42(55)46-23-9-10-25-17-22-31-30(24-25)44(41(54)47-31)34(39(52)49-43-48-32-15-7-8-16-33(32)57-43)36-40(53)56-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)50(36)38(44)28-18-20-29(51)21-19-28/h1-8,11-22,24,34-38,51H,23H2,(H,47,54)(H3,45,46,55)(H,48,49,52)/t34-,35-,36-,37+,38+,44-/m1/s1
InChIKeyAIOFEHDQEVQEAT-ZYZITPBBSA-N
XLogP5.93
TPSA175.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.86
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729310) is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.
What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The InChIKey is AIOFEHDQEVQEAT-ZYZITPBBSA-N. The full InChI is InChI=1S/C44H34N6O6S/c45-42(55)46-23-9-10-25-17-22-31-30(24-25)44(41(54)47-31)34(39(52)49-43-48-32-15-7-8-16-33(32)57-43)36-40(53)56-37(27-13-5-2-6-14-27)35(26-11-3-1-4-12-26)50(36)38(44)28-18-20-29(51)21-19-28/h1-8,11-22,24,34-38,51H,23H2,(H,47,54)(H3,45,46,55)(H,48,49,52)/t34-,35-,36-,37+,38+,44-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 774.86 g/mol, XLogP of 5.93, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).