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

C24H24N4O5S2 — CID 137368332

IUPAC(1,1-dioxothian-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)(=O)CC3)CC4)cc2s1)C1CC1
InChIInChI=1S/C24H24N4O5S2/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29)
InChIKeyMJJBLJICHCPSLU-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.78
Rot. Bonds4

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

(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 137368332) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID137368332
Molecular FormulaC24H24N4O5S2
Molecular Weight512.61 g/mol
Exact Mass512.12
IUPAC Name(1,1-dioxothian-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)(=O)CC3)CC4)cc2s1)C1CC1
InChIInChI=1S/C24H24N4O5S2/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29)
InChIKeyMJJBLJICHCPSLU-UHFFFAOYSA-N
XLogP3.78
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1,1-dioxothian-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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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 137368332) is (1,1-dioxothian-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 (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for (1,1-dioxothian-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)(=O)CC3)CC4)cc2s1)C1CC1.
What is the InChIKey of (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is MJJBLJICHCPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17/h3-4,11-14,17H,1-2,5-10H2,(H,26,27,29).
What are the key properties of (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 137368332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).