(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H27FN4O7S — CID 58632447

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H27FN4O7S/c1-35(2)22-16-10-14-9-13-5-8-17(33-29-34-18(11-43-29)12-3-6-15(31)7-4-12)23(36)19(13)24(37)20(14)26(39)30(16,42)27(40)21(25(22)38)28(32)41/h3-8,11,14,16,22,36-37,40,42H,9-10H2,1-2H3,(H2,32,41)(H,33,34)/t14-,16-,22-,30-/m0/s1
InChIKeyHGTPUKRGFSKSJB-MKCQCFOLSA-N
MW606.63 g/mol
LogP2.97
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58632447) has the molecular formula C30H27FN4O7S and a molecular weight of 606.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58632447
Molecular FormulaC30H27FN4O7S
Molecular Weight606.63 g/mol
Exact Mass606.16
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H27FN4O7S/c1-35(2)22-16-10-14-9-13-5-8-17(33-29-34-18(11-43-29)12-3-6-15(31)7-4-12)23(36)19(13)24(37)20(14)26(39)30(16,42)27(40)21(25(22)38)28(32)41/h3-8,11,14,16,22,36-37,40,42H,9-10H2,1-2H3,(H2,32,41)(H,33,34)/t14-,16-,22-,30-/m0/s1
InChIKeyHGTPUKRGFSKSJB-MKCQCFOLSA-N
XLogP2.97
TPSA186.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58632447) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HGTPUKRGFSKSJB-MKCQCFOLSA-N. The full InChI is InChI=1S/C30H27FN4O7S/c1-35(2)22-16-10-14-9-13-5-8-17(33-29-34-18(11-43-29)12-3-6-15(31)7-4-12)23(36)19(13)24(37)20(14)26(39)30(16,42)27(40)21(25(22)38)28(32)41/h3-8,11,14,16,22,36-37,40,42H,9-10H2,1-2H3,(H2,32,41)(H,33,34)/t14-,16-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 606.63 g/mol, XLogP of 2.97, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58632447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).