propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

C30H27Cl2N3O6S2 — CID 175388360

IUPACpropan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
SMILESCC(C)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(NCc3ccc4ccoc4c3)nsc2c1Cl
InChIInChI=1S/C30H27Cl2N3O6S2/c1-16(2)41-30(37)23(12-17-5-4-6-20(11-17)43(3,38)39)34-29(36)25-22(31)14-21-27(26(25)32)42-35-28(21)33-15-18-7-8-19-9-10-40-24(19)13-18/h4-11,13-14,16,23H,12,15H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyMYHDXSXFBPSNMU-UHFFFAOYSA-N
MW660.60 g/mol
LogP6.66
Rot. Bonds10

About propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 175388360) has the molecular formula C30H27Cl2N3O6S2 and a molecular weight of 660.60 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
PubChem CID175388360
Molecular FormulaC30H27Cl2N3O6S2
Molecular Weight660.60 g/mol
Exact Mass659.07
IUPAC Namepropan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
SMILESCC(C)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(NCc3ccc4ccoc4c3)nsc2c1Cl
InChIInChI=1S/C30H27Cl2N3O6S2/c1-16(2)41-30(37)23(12-17-5-4-6-20(11-17)43(3,38)39)34-29(36)25-22(31)14-21-27(26(25)32)42-35-28(21)33-15-18-7-8-19-9-10-40-24(19)13-18/h4-11,13-14,16,23H,12,15H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyMYHDXSXFBPSNMU-UHFFFAOYSA-N
XLogP6.66
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (CID 175388360) is propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is CC(C)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(NCc3ccc4ccoc4c3)nsc2c1Cl.
What is the InChIKey of propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is MYHDXSXFBPSNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O6S2/c1-16(2)41-30(37)23(12-17-5-4-6-20(11-17)43(3,38)39)34-29(36)25-22(31)14-21-27(26(25)32)42-35-28(21)33-15-18-7-8-19-9-10-40-24(19)13-18/h4-11,13-14,16,23H,12,15H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 660.60 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(1-benzofuran-6-ylmethylamino)-5,7-dichloro-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 175388360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).