(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

C24H24N4O4S2 — CID 142508034

IUPAC(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESO=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)CC3)CC4)cc2s1)C1CC1
InChIInChI=1S/C24H24N4O4S2/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-34(31)10-7-17/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29)
InChIKeyBAAGOSSVGAEALP-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.12
Rot. Bonds4

About (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 142508034) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID142508034
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESO=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)CC3)CC4)cc2s1)C1CC1
InChIInChI=1S/C24H24N4O4S2/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-34(31)10-7-17/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29)
InChIKeyBAAGOSSVGAEALP-UHFFFAOYSA-N
XLogP4.12
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Related Compounds

oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 137368395
cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 154645830
CID 158371155
CID 158371155
cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167040577
(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
CID 166636378
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 134203953
pentan-2-yl 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]thieno[2,3-b]pyridine-3-carboxylate
CID 165101329
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956
cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate
CID 134203913

Frequently Asked Questions

What is the IUPAC name of (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 142508034) is (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)CC3)CC4)cc2s1)C1CC1.
What is the InChIKey of (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is BAAGOSSVGAEALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-34(31)10-7-17/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29).
What are the key properties of (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 142508034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).