(6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H27N9O5S3 — CID 57130270

About (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57130270) has the molecular formula C23H27N9O5S3 and a molecular weight of 605.73 g/mol. Its IUPAC name is (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57130270
• Molecular Formula: C23H27N9O5S3
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.13
• IUPAC Name: (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C1\CC(N)N(CC=C)C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC=CC)c4csc(N)n4)[C@@H]3SC2)=N1
• InChI: InChI=1S/C23H27N9O5S3/c1-3-5-31-14(25)7-13(24)28-23(31)40-9-11-8-38-20-16(19(34)32(20)17(11)21(35)36)29-18(33)15(30-37-6-4-2)12-10-39-22(26)27-12/h3-4,6,10,14,16,20,24H,1,5,7-9,25H2,2H3,(H2,26,27)(H,29,33)(H,35,36)/b6-4?,24-13+,30-15?/t14?,16?,20-/m0/s1
• InChIKey: CCTWPOIMQAVTHK-QDRGSKBOSA-N
• XLogP: 0.96
• TPSA: 212.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57130270) is (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C1\CC(N)N(CC=C)C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC=CC)c4csc(N)n4)[C@@H]3SC2)=N1.

What is the InChIKey of (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CCTWPOIMQAVTHK-QDRGSKBOSA-N. The full InChI is InChI=1S/C23H27N9O5S3/c1-3-5-31-14(25)7-13(24)28-23(31)40-9-11-8-38-20-16(19(34)32(20)17(11)21(35)36)29-18(33)15(30-37-6-4-2)12-10-39-22(26)27-12/h3-4,6,10,14,16,20,24H,1,5,7-9,25H2,2H3,(H2,26,27)(H,29,33)(H,35,36)/b6-4?,24-13+,30-15?/t14?,16?,20-/m0/s1.

What are the key properties of (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.73 g/mol, XLogP of 0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(4-amino-6-imino-3-prop-2-enyl-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-1-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57130270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).