CID 158162665

C34H32N6NaO4S2 — CID 158162665

IUPAC—
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=Cc4ccc(N5CCN(c6ccccn6)CC5)cc4)S3)cc2)cc1.[Na]
InChIInChI=1S/C34H32N6O4S2.Na/c1-24-5-15-29(16-6-24)46(43,44)38-32(41)23-26-7-11-27(12-8-26)36-34-37-33(42)30(45-34)22-25-9-13-28(14-10-25)39-18-20-40(21-19-39)31-4-2-3-17-35-31;/h2-17,22H,18-21,23H2,1H3,(H,38,41)(H,36,37,42);
InChIKeyFWLSUAHNFJCZON-UHFFFAOYSA-N
MW675.79 g/mol
LogP4.28
Rot. Bonds8

About CID 158162665

CID 158162665 (PubChem CID 158162665) has the molecular formula C34H32N6NaO4S2 and a molecular weight of 675.79 g/mol.

Molecular Properties

Compound NameCID 158162665
PubChem CID158162665
Molecular FormulaC34H32N6NaO4S2
Molecular Weight675.79 g/mol
Exact Mass675.18
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=Cc4ccc(N5CCN(c6ccccn6)CC5)cc4)S3)cc2)cc1.[Na]
InChIInChI=1S/C34H32N6O4S2.Na/c1-24-5-15-29(16-6-24)46(43,44)38-32(41)23-26-7-11-27(12-8-26)36-34-37-33(42)30(45-34)22-25-9-13-28(14-10-25)39-18-20-40(21-19-39)31-4-2-3-17-35-31;/h2-17,22H,18-21,23H2,1H3,(H,38,41)(H,36,37,42);
InChIKeyFWLSUAHNFJCZON-UHFFFAOYSA-N
XLogP4.28
TPSA124.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.79
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5Z)-4-oxo-5-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122778
2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541009
sodium;N-(4-chlorophenyl)sulfonyl-2-[4-[[(5Z)-4-oxo-5-[(4-pyrazol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide;hydride
CID 173122517
CID 158209887
CID 158209887
N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 140534470
sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122584
sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[4-oxo-5-[[3-phenylmethoxy-4-(tetrazol-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122627
2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
CID 135541092
sodium;N-(4-chlorophenyl)sulfonyl-2-[4-[[5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide;hydride
CID 173122628
(5Z)-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135921879
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide
CID 136651900
2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541045

Frequently Asked Questions

What is the IUPAC name of CID 158162665?
The IUPAC name of CID 158162665 (CID 158162665) is not available.
What is the SMILES notation for CID 158162665?
The canonical SMILES for CID 158162665 is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=Cc4ccc(N5CCN(c6ccccn6)CC5)cc4)S3)cc2)cc1.[Na].
What is the InChIKey of CID 158162665?
The InChIKey is FWLSUAHNFJCZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O4S2.Na/c1-24-5-15-29(16-6-24)46(43,44)38-32(41)23-26-7-11-27(12-8-26)36-34-37-33(42)30(45-34)22-25-9-13-28(14-10-25)39-18-20-40(21-19-39)31-4-2-3-17-35-31;/h2-17,22H,18-21,23H2,1H3,(H,38,41)(H,36,37,42);.
What are the key properties of CID 158162665?
CID 158162665 has a molecular weight of 675.79 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158162665 is sourced from PubChem (CID 158162665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).