4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid

C38H43Cl2N7O7S3 — CID 58587489

IUPAC4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid
SMILESCc1c(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(Nc2c(C(C)C)cc(S(=O)(=O)O)cc2C(C)C)nc(Nc2c(C(C)C)cc(S(=O)(=O)O)cc2C(C)C)c1C(N)=O
InChIInChI=1S/C38H43Cl2N7O7S3/c1-16(2)23-10-21(56(49,50)51)11-24(17(3)4)33(23)43-36-31(35(41)48)20(9)32(46-47-38-42-29-14-27(39)28(40)15-30(29)55-38)37(45-36)44-34-25(18(5)6)12-22(57(52,53)54)13-26(34)19(7)8/h10-19H,1-9H3,(H2,41,48)(H2,43,44,45)(H,49,50,51)(H,52,53,54)/b47-46+
InChIKeyGFQPMKISSAWQLP-CPHIHMHPSA-N
MW876.91 g/mol
LogP11.30
Rot. Bonds13

About 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid

4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid (PubChem CID 58587489) has the molecular formula C38H43Cl2N7O7S3 and a molecular weight of 876.91 g/mol. Its IUPAC name is 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid
PubChem CID58587489
Molecular FormulaC38H43Cl2N7O7S3
Molecular Weight876.91 g/mol
Exact Mass875.18
IUPAC Name4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid
SMILESCc1c(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(Nc2c(C(C)C)cc(S(=O)(=O)O)cc2C(C)C)nc(Nc2c(C(C)C)cc(S(=O)(=O)O)cc2C(C)C)c1C(N)=O
InChIInChI=1S/C38H43Cl2N7O7S3/c1-16(2)23-10-21(56(49,50)51)11-24(17(3)4)33(23)43-36-31(35(41)48)20(9)32(46-47-38-42-29-14-27(39)28(40)15-30(29)55-38)37(45-36)44-34-25(18(5)6)12-22(57(52,53)54)13-26(34)19(7)8/h10-19H,1-9H3,(H2,41,48)(H2,43,44,45)(H,49,50,51)(H,52,53,54)/b47-46+
InChIKeyGFQPMKISSAWQLP-CPHIHMHPSA-N
XLogP11.30
TPSA226.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.91
LogP ≤ 511.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid (CID 58587489) is 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid is Cc1c(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)c(Nc2c(C(C)C)cc(S(=O)(=O)O)cc2C(C)C)nc(Nc2c(C(C)C)cc(S(=O)(=O)O)cc2C(C)C)c1C(N)=O.
What is the InChIKey of 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is GFQPMKISSAWQLP-CPHIHMHPSA-N. The full InChI is InChI=1S/C38H43Cl2N7O7S3/c1-16(2)23-10-21(56(49,50)51)11-24(17(3)4)33(23)43-36-31(35(41)48)20(9)32(46-47-38-42-29-14-27(39)28(40)15-30(29)55-38)37(45-36)44-34-25(18(5)6)12-22(57(52,53)54)13-26(34)19(7)8/h10-19H,1-9H3,(H2,41,48)(H2,43,44,45)(H,49,50,51)(H,52,53,54)/b47-46+.
What are the key properties of 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid?
4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 876.91 g/mol, XLogP of 11.30, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 58587489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).