(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide

C16H12IN3O3S — CID 60557676

IUPAC(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(I)o3)cc2s1
InChIInChI=1S/C16H12IN3O3S/c1-9(21)18-16-20-12-5-2-10(8-13(12)24-16)19-15(22)7-4-11-3-6-14(17)23-11/h2-8H,1H3,(H,19,22)(H,18,20,21)/b7-4+
InChIKeyACBVAKQNNFIELQ-QPJJXVBHSA-N
MW453.26 g/mol
LogP4.10
Rot. Bonds4

About (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide

(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide (PubChem CID 60557676) has the molecular formula C16H12IN3O3S and a molecular weight of 453.26 g/mol. Its IUPAC name is (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
PubChem CID60557676
Molecular FormulaC16H12IN3O3S
Molecular Weight453.26 g/mol
Exact Mass452.96
IUPAC Name(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(I)o3)cc2s1
InChIInChI=1S/C16H12IN3O3S/c1-9(21)18-16-20-12-5-2-10(8-13(12)24-16)19-15(22)7-4-11-3-6-14(17)23-11/h2-8H,1H3,(H,19,22)(H,18,20,21)/b7-4+
InChIKeyACBVAKQNNFIELQ-QPJJXVBHSA-N
XLogP4.10
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 3276839
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335895
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
N-[6-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 23100053
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
(E)-3-(furan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 6214246
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2123806

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide (CID 60557676) is (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide is CC(=O)Nc1nc2ccc(NC(=O)/C=C/c3ccc(I)o3)cc2s1.
What is the InChIKey of (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The InChIKey is ACBVAKQNNFIELQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12IN3O3S/c1-9(21)18-16-20-12-5-2-10(8-13(12)24-16)19-15(22)7-4-11-3-6-14(17)23-11/h2-8H,1H3,(H,19,22)(H,18,20,21)/b7-4+.
What are the key properties of (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide has a molecular weight of 453.26 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 60557676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).