N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C14H13N3O3S3 — CID 3100654

IUPACN-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(NC(C)=O)C1=O)S2
InChIInChI=1S/C14H13N3O3S3/c1-7(18)15-17-12(19)11(23-14(17)21)13-16(2)9-6-8(20-3)4-5-10(9)22-13/h4-6H,1-3H3,(H,15,18)/b13-11-
InChIKeyWWXPNMMWQNFNST-QBFSEMIESA-N
MW367.48 g/mol
LogP2.32
Rot. Bonds2

About N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3100654) has the molecular formula C14H13N3O3S3 and a molecular weight of 367.48 g/mol. Its IUPAC name is N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID3100654
Molecular FormulaC14H13N3O3S3
Molecular Weight367.48 g/mol
Exact Mass367.01
IUPAC NameN-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(NC(C)=O)C1=O)S2
InChIInChI=1S/C14H13N3O3S3/c1-7(18)15-17-12(19)11(23-14(17)21)13-16(2)9-6-8(20-3)4-5-10(9)22-13/h4-6H,1-3H3,(H,15,18)/b13-11-
InChIKeyWWXPNMMWQNFNST-QBFSEMIESA-N
XLogP2.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 3100654) is N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(NC(C)=O)C1=O)S2.
What is the InChIKey of N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is WWXPNMMWQNFNST-QBFSEMIESA-N. The full InChI is InChI=1S/C14H13N3O3S3/c1-7(18)15-17-12(19)11(23-14(17)21)13-16(2)9-6-8(20-3)4-5-10(9)22-13/h4-6H,1-3H3,(H,15,18)/b13-11-.
What are the key properties of N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 367.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3100654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).