propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

C29H29Cl2N3O6S2 — CID 175388321

IUPACpropan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-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(NCc3ccc(CO)cc3)nsc2c1Cl
InChIInChI=1S/C29H29Cl2N3O6S2/c1-16(2)40-29(37)23(12-19-5-4-6-20(11-19)42(3,38)39)33-28(36)24-22(30)13-21-26(25(24)31)41-34-27(21)32-14-17-7-9-18(15-35)10-8-17/h4-11,13,16,23,35H,12,14-15H2,1-3H3,(H,32,34)(H,33,36)
InChIKeyZLYPHKDANKEMII-UHFFFAOYSA-N
MW650.61 g/mol
LogP5.40
Rot. Bonds11

About propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 175388321) has the molecular formula C29H29Cl2N3O6S2 and a molecular weight of 650.61 g/mol. Its IUPAC name is propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
PubChem CID175388321
Molecular FormulaC29H29Cl2N3O6S2
Molecular Weight650.61 g/mol
Exact Mass649.09
IUPAC Namepropan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-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(NCc3ccc(CO)cc3)nsc2c1Cl
InChIInChI=1S/C29H29Cl2N3O6S2/c1-16(2)40-29(37)23(12-19-5-4-6-20(11-19)42(3,38)39)33-28(36)24-22(30)13-21-26(25(24)31)41-34-27(21)32-14-17-7-9-18(15-35)10-8-17/h4-11,13,16,23,35H,12,14-15H2,1-3H3,(H,32,34)(H,33,36)
InChIKeyZLYPHKDANKEMII-UHFFFAOYSA-N
XLogP5.40
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (CID 175388321) is propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-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(NCc3ccc(CO)cc3)nsc2c1Cl.
What is the InChIKey of propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is ZLYPHKDANKEMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O6S2/c1-16(2)40-29(37)23(12-19-5-4-6-20(11-19)42(3,38)39)33-28(36)24-22(30)13-21-26(25(24)31)41-34-27(21)32-14-17-7-9-18(15-35)10-8-17/h4-11,13,16,23,35H,12,14-15H2,1-3H3,(H,32,34)(H,33,36).
What are the key properties of propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 650.61 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5,7-dichloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 175388321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).