methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate

C30H24N4O5S — CID 15292740

About methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate

methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate (PubChem CID 15292740) has the molecular formula C30H24N4O5S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate
• PubChem CID: 15292740
• Molecular Formula: C30H24N4O5S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.15
• IUPAC Name: methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(OCc3ccccc3)cc21
• InChI: InChI=1S/C30H24N4O5S/c1-38-30(37)32-29(36)34-16-24(22-10-9-21(14-25(22)34)39-17-19-6-3-2-4-7-19)27(35)23-11-13-33-26(23)18-40-28(33)20-8-5-12-31-15-20/h2-16,28H,17-18H2,1H3,(H,32,36,37)
• InChIKey: IBUHNFIPVAKADK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate?

The IUPAC name of methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate (CID 15292740) is methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate.

What is the SMILES notation for methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate?

The canonical SMILES for methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate is COC(=O)NC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(OCc3ccccc3)cc21.

What is the InChIKey of methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate?

The InChIKey is IBUHNFIPVAKADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5S/c1-38-30(37)32-29(36)34-16-24(22-10-9-21(14-25(22)34)39-17-19-6-3-2-4-7-19)27(35)23-11-13-33-26(23)18-40-28(33)20-8-5-12-31-15-20/h2-16,28H,17-18H2,1H3,(H,32,36,37).

What are the key properties of methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate?

methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate has a molecular weight of 552.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-phenylmethoxy-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carbonyl]carbamate is sourced from PubChem (CID 15292740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).